N-[(1-benzylpyrazol-4-yl)methyl]-3-chloroaniline

C17H16ClN3 — CID 43503102

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-3-chloroaniline
SMILESClc1cccc(NCc2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C17H16ClN3/c18-16-7-4-8-17(9-16)19-10-15-11-20-21(13-15)12-14-5-2-1-3-6-14/h1-9,11,13,19H,10,12H2
InChIKeyQUNBKRIVYMJKSX-UHFFFAOYSA-N
MW297.79 g/mol
LogP4.20
Rot. Bonds5

About N-[(1-benzylpyrazol-4-yl)methyl]-3-chloroaniline

N-[(1-benzylpyrazol-4-yl)methyl]-3-chloroaniline (PubChem CID 43503102) has the molecular formula C17H16ClN3 and a molecular weight of 297.79 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-3-chloroaniline.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-3-chloroaniline
PubChem CID43503102
Molecular FormulaC17H16ClN3
Molecular Weight297.79 g/mol
Exact Mass297.10
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-3-chloroaniline
SMILESClc1cccc(NCc2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C17H16ClN3/c18-16-7-4-8-17(9-16)19-10-15-11-20-21(13-15)12-14-5-2-1-3-6-14/h1-9,11,13,19H,10,12H2
InChIKeyQUNBKRIVYMJKSX-UHFFFAOYSA-N
XLogP4.20
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-benzylpyrazol-4-yl)methyl]aniline
CID 43503098
3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103818064
2-[4-[(3-chloroanilino)methyl]pyrazol-1-yl]ethanol
CID 64830921
N-[(1-benzylpyrazol-4-yl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline
CID 97236747
N-[(1-benzylpyrazol-4-yl)methyl]-4-iodoaniline
CID 43503117
N-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 55110405
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-chloroaniline
CID 8972812
(1-benzylpyrazol-4-yl)methylhydrazine
CID 130820345
N-[(1-benzylpyrazol-4-yl)methyl]-6-methoxypyridin-3-amine
CID 78879011
1-(3-chlorophenyl)-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344144
2-[(1-benzylpyrazol-4-yl)methyl]-1,1-dimethylhydrazine
CID 83005209
1-benzyl-N-[(4-fluorophenyl)methyl]pyrazol-4-amine
CID 60930766

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-3-chloroaniline?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-3-chloroaniline (CID 43503102) is N-[(1-benzylpyrazol-4-yl)methyl]-3-chloroaniline.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-3-chloroaniline?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-3-chloroaniline is Clc1cccc(NCc2cnn(Cc3ccccc3)c2)c1.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-3-chloroaniline?
The InChIKey is QUNBKRIVYMJKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3/c18-16-7-4-8-17(9-16)19-10-15-11-20-21(13-15)12-14-5-2-1-3-6-14/h1-9,11,13,19H,10,12H2.
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-3-chloroaniline?
N-[(1-benzylpyrazol-4-yl)methyl]-3-chloroaniline has a molecular weight of 297.79 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-3-chloroaniline is sourced from PubChem (CID 43503102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).